[DFTB-Plus-User] Wavelpot (Orbitals)

[Aleksei Emelianov]

Dear Natalia,

You may look at the recipes
https://dftbplus-recipes.readthedocs.io/en/stable/waveplot.html#visualising-the-results-with-vmd.
For me it worked. Maybe you didn't change the *Isovalue,* thus the orbitals
were not appeared. The input file seems to be correct.

To plot positive and negative charge distribution with two different
colours you need the real part of the wavefunction - wp-1-1-10-real.cube.

I also suggest to try the program VESTA. There it's much easier to
visualize the
orbitals.

Best wishes,
Aleksei

вт, 16 апр. 2019 г. в 20:40, nkarimov <nkarimov at uci.edu>:

> Hello,
>
> I want to visualize Molecular Orbitals.
>
> I have run waveplot_in.hsd file [1].
>
> As a result, I got four cube files:
> wp-1-1-10-abs2.cube
> wp-1-1-10-real.cube
> wp-abs2.cube
> wp-abs2diff.cube
>
> Next, I used VMD program to plot these orbitals.
> Unfortunately, Orbital section is inactive and I can not see any
> orbitals.
>
> Could you help me with this issue and tell me what I did incorrectly?
> Also, what cube file do I need to see orbitals (wp-1-1-10-real.cube)?
>
> Thank you,
> Natalia Karimova
>
> Chemistry Department
> University of California, Irvine
>
>
> [1] waveplot_in.hsd
>
> Options = {
>    TotalChargeDensity = Yes
>    TotalChargeDifference = Yes
>    ChargeDensity = Yes
>    RealComponent = Yes
>    PlottedSpins = 1:-1
>    PlottedLevels = 10
>    PlottedRegion =  OptimalCuboid {}
>
>    NrOfPoints = { 50 50 50 }
>    NrOfCachedGrids = -1
>    Verbose = Yes
> }
>
> DetailedXML = "detailed.xml"
>
> EigenvecBin = "eigenvec.bin"
>
> Basis = {
>    Resolution = 0.01
>    <<+ "wfc.3ob-3-1.hsd"
> }
>
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